2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione

C18H29NO2 — CID 127049899

IUPAC2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCNC1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-10-11-19-16-13-14(20)12-15(17(16)21)18(2,3)4/h12-13,19H,5-11H2,1-4H3
InChIKeyDUXPQUSWSSAHFM-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.94
Rot. Bonds8

About 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 127049899) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID127049899
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCNC1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-10-11-19-16-13-14(20)12-15(17(16)21)18(2,3)4/h12-13,19H,5-11H2,1-4H3
InChIKeyDUXPQUSWSSAHFM-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-3-(octylamino)cyclohex-2-en-1-one
CID 3448281
3-({8-[(5,5-Dimethyl-3-oxocyclohex-1-enyl)amino]octyl}amino)-5,5-dimethylcyclohex-2-en-1-one
CID 317103
2-Tert-butyl-5-(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 101247272
2-Tert-butyl-6-(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 85571680
2-Tert-butyl-6-(methylamino)cyclohexa-2,5-diene-1,4-dione
CID 102483099
2-Tert-butyl-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 127050204
3-(Ethylamino)-2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 145971014
2-Tert-butyl-5-(methylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049486
2-Tert-butyl-5-(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049487
2-Tert-butyl-5-(octylamino)cyclohexa-2,5-diene-1,4-dione
CID 127049796
3-[(2-Ethylhexyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 5095009
3-(Ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320040

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione (CID 127049899) is 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCNC1=CC(=O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DUXPQUSWSSAHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-6-7-8-9-10-11-19-16-13-14(20)12-15(17(16)21)18(2,3)4/h12-13,19H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(octylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127049899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).